Try beta.chemspider
2-Ethoxyethyl 4-[4-(methoxycarbonyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCOCCOC(=O)C1=C(NC2=C(C1c3ccc(cc3)C(=O)OC)C(=O)CC(C2)(C)C)C
InChI=1S/C25H31NO6/c1-6-31-11-12-32-24(29)20-15(2)26-18-13-25(3,4)14-19(27)22(18)21(20)16-7-9-17(10-8-16)23(28)30-5/h7-10,21,26H,6,11-14H2,1-5H3
ICROALRCPJOHOA-UHFFFAOYSA-N
CSID:2124685, http://www.chemspider.com/Chemical-Structure.2124685.html (accessed 01:32, May 3, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.79 (Adapted Stein & Brown method) Melting Pt (deg C): 221.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.28E-011 (Modified Grain method) Subcooled liquid VP: 9.16E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 12.78 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.745 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.309E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5697 Biowin2 (Non-Linear Model) : 0.7270 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2102 (months ) Biowin4 (Primary Survey Model) : 3.4580 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5191 Biowin6 (MITI Non-Linear Model): 0.1317 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6493 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.22E-006 Pa (9.16E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.46 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 166.6441 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.770 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2073 Log Koc: 3.317 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.361E-002 L/mol-sec Kb Half-Life at pH 8: 339.738 days Kb Half-Life at pH 7: 9.302 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.121 (BCF = 132) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 3.31E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.717E+008 hours (1.549E+007 days) Half-Life from Model Lake : 4.055E+009 hours (1.69E+008 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00205 0.843 1000 Water 9.37 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.21 1.3e+004 0 Persistence Time: 2.69e+003 hr
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